2024-03-29T15:43:50Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/47612023-03-31T12:40:00Zcom_10259_4759com_10259_2604col_10259_4760
00925njm 22002777a 4500
dc
Arapan, Sergiu
author
Nieves Cordones, Pablo
author
Cuesta López, Santiago
author
2018-02
We study the capability of a structure predicting method based on genetic/evolutionary algorithm for a high-throughput exploration of magnetic materials. We use the USPEX and VASP codes to predict stable and generate low-energy meta-stable structures for a set of representative magnetic structures comprising intermetallic alloys, oxides, interstitial compounds, and systems containing rare-earths elements, and for both types of ferromagnetic and antiferromagnetic ordering. We have modified the interface between USPEX and VASP codes to improve the performance of structural optimization as well as to perform calculations in a high-throughput manner. We show that exploring the structure phase space with a structure predicting technique reveals large sets of low-energy metastable structures, which not only improve currently exiting databases, but also may provide understanding and solutions to stabilize and synthesize magnetic materials suitable for permanent magnet applications.
0021-8979
http://hdl.handle.net/10259/4761
10.1063/1.5004979
A high-throughput exploration of magnetic materials by using structure predicting methods